2-Benzamidoacetic acid

Introduction

CAS No. :	495-69-2	MDL No. :	MFCD00002692
Formula :	C9H9NO3	Boiling Point :	-
Linear Structure Formula :	(C6H5CO)HNCH2COOH	InChI Key :	QIAFMBKCNZACKA-UHFFFAOYSA-N
M.W :	179.17	Pubchem ID :	464
Synonyms :	2-Benzamidoacetic acid;Benzoylglycine	Chemical Name :	2-Benzamidoacetic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.02
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	10.7 mg/ml ; 0.0597 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	9.68 mg/ml ; 0.054 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.2 mg/ml ; 0.00668 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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